2-Methyl-2-cyclopenten-1-one
PubChem CID: 14266
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| Compound Synonyms | 1120-73-6, 2-METHYL-2-CYCLOPENTEN-1-ONE, 2-Methylcyclopent-2-enone, 2-Methyl-2-cyclopentenone, 2-methylcyclopent-2-en-1-one, 2-Cyclopenten-1-one, 2-methyl-, N5S7BLT3Q9, MFCD00012275, DTXSID00870846, 89911-17-1, 2-methyl-2-cyclopentene-1-one, Cyclopentenone, 2-methyl-, Cyclopentenone, methyl-, Methyl-Cyclopentenone, 2Cyclopenten1one, 2methyl, UNII-N5S7BLT3Q9, 2-Methyl-cyclopent-2-enone, CHEMBL4097891, 2-Cyclopenten-1-one,2-methyl-, 2-methyl cyclopent-2-en-1-one, 2-methyl-cyclopent-2-en-1-one, DTXCID50818531, CHEBI:179529, GEO-03736, AKOS004907581, 2-Methyl-2-cyclopenten-1-one, 98%, SY102025, CS-0180943, EN300-62498, F77943, 627-283-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | O=CCCC=C5C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSBWUNDRDHVNJL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.087 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.774 |
| Synonyms | 2-Methyl-2-cycloheptenone, 2-Methyl-2-cyclopentenone, 2-Methylcyclopent-2-en-1-one, Aaee-ethanol, Methyl-cyclopentenone, N-(2-(2-Hydroxyethoxy)ethyl)-2-propenamide, N-Acryloylaminoethoxyethanol, 2-methyl-2-cyclopentenone |
| Esol Class | Very soluble |
| Functional Groups | CC1=CCCC1=O |
| Compound Name | 2-Methyl-2-cyclopenten-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 96.0575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 96.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 96.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.0092998 |
| Inchi | InChI=1S/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3 |
| Smiles | CC1=CCCC1=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclic ketones |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600